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	hartrees
Energy at 0K	-1035.828787
Energy at 298.15K	-1035.829754
HF Energy	-1035.828787
Nuclear repulsion energy	214.323734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3018	2993	14.05
2	A'	2287	2268	114.36
3	A'	1414	1402	2.30
4	A'	1226	1216	59.51
5	A'	1115	1106	0.89
6	A'	644	639	78.35
7	A'	616	611	45.08
8	A'	407	403	4.47
9	A'	278	276	1.22
10	A'	89	88	1.05
11	A"	3076	3050	1.69
12	A"	1140	1131	0.14
13	A"	876	869	0.71
14	A"	327	324	0.04
15	A"	178	177	6.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	0.232	0.000
C2	0.000	0.529	0.000
C3	-1.401	0.890	0.000
Cl4	2.781	-0.170	0.000
Cl5	-2.508	-0.585	0.000
H6	-1.676	1.467	0.899
H7	-1.676	1.467	-0.899

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2212	2.6682	1.6467	3.7816	3.2425	3.2425
C2	1.2212		1.4469	2.8679	2.7439	2.1202	2.1202
C3	2.6682	1.4469		4.3149	1.8434	1.1029	1.1029
Cl4	1.6467	2.8679	4.3149		5.3053	4.8326	4.8326
Cl5	3.7816	2.7439	1.8434	5.3053		2.3896	2.3896
H6	3.2425	2.1202	1.1029	4.8326	2.3896		1.7973
H7	3.2425	2.1202	1.1029	4.8326	2.3896	1.7973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.638	C2	C1	Cl4	179.922
C2	C3	Cl5	112.453	C2	C3	H6	111.803
C2	C3	H7	111.803	Cl5	C3	H6	105.635
Cl5	C3	H7	105.635	H6	C3	H7	109.140

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: B97D3/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.440
2	C	0.475
3	C	-0.069
4	Cl	-0.032
5	Cl	-0.126
6	H	0.096
7	H	0.096

	x	y	z	Total
	0.896	1.536	0.000	1.778
CHELPG
AIM
ESP

	x	y	z
x	13.825	-0.386	0.000
y	-0.386	5.618	0.000
z	0.000	0.000	4.055

<r²>	308.715
(<r²>)^1/2	17.570

All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)